tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate

C33H43FN6O4 — CID 146441164

IUPACtert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
SMILESCc1cc2cnn(-c3cc(N4CC(OC5CCCCO5)C4)nc(C4CC4)n3)c2cc1C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C33H43FN6O4/c1-20-13-22-16-35-40(27(22)14-25(20)24-10-11-38(19-26(24)34)32(41)44-33(2,3)4)29-15-28(36-31(37-29)21-8-9-21)39-17-23(18-39)43-30-7-5-6-12-42-30/h13-16,21,23-24,26,30H,5-12,17-19H2,1-4H3
InChIKeyANAWOJSSMSFBLX-UHFFFAOYSA-N
MW606.74 g/mol
LogP5.80
Rot. Bonds6

About tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 146441164) has the molecular formula C33H43FN6O4 and a molecular weight of 606.74 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID146441164
Molecular FormulaC33H43FN6O4
Molecular Weight606.74 g/mol
Exact Mass606.33
IUPAC Nametert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
SMILESCc1cc2cnn(-c3cc(N4CC(OC5CCCCO5)C4)nc(C4CC4)n3)c2cc1C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C33H43FN6O4/c1-20-13-22-16-35-40(27(22)14-25(20)24-10-11-38(19-26(24)34)32(41)44-33(2,3)4)29-15-28(36-31(37-29)21-8-9-21)39-17-23(18-39)43-30-7-5-6-12-42-30/h13-16,21,23-24,26,30H,5-12,17-19H2,1-4H3
InChIKeyANAWOJSSMSFBLX-UHFFFAOYSA-N
XLogP5.80
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 142743298
tert-butyl 4-[5-methyl-1-[2-methyl-6-[2-[[(2R)-oxan-2-yl]oxymethyl]morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 126485833
tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 142743296
tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 153284297
tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135279355
tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 145234321
tert-butyl 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135273745
tert-butyl (3S,4R)-3-hydroxy-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 153284226
tert-butyl 4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 126485892
tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135279339
tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 135262508
tert-butyl (3S,4R)-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]-3-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 153284279

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate (CID 146441164) is tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate is Cc1cc2cnn(-c3cc(N4CC(OC5CCCCO5)C4)nc(C4CC4)n3)c2cc1C1CCN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is ANAWOJSSMSFBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN6O4/c1-20-13-22-16-35-40(27(22)14-25(20)24-10-11-38(19-26(24)34)32(41)44-33(2,3)4)29-15-28(36-31(37-29)21-8-9-21)39-17-23(18-39)43-30-7-5-6-12-42-30/h13-16,21,23-24,26,30H,5-12,17-19H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 606.74 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 146441164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).